3-oxopent-4-enyl hydrogen sulfite

C5H8O4S — CID 91149709

IUPAC3-oxopent-4-enyl hydrogen sulfite
SMILESC=CC(=O)CCOS(=O)O
InChIInChI=1S/C5H8O4S/c1-2-5(6)3-4-9-10(7)8/h2H,1,3-4H2,(H,7,8)
InChIKeyUEBYNOMLZLABAA-UHFFFAOYSA-N
MW164.18 g/mol
LogP0.28
Rot. Bonds5

About 3-oxopent-4-enyl hydrogen sulfite

3-oxopent-4-enyl hydrogen sulfite (PubChem CID 91149709) has the molecular formula C5H8O4S and a molecular weight of 164.18 g/mol. Its IUPAC name is 3-oxopent-4-enyl hydrogen sulfite.

Molecular Properties

Compound Name3-oxopent-4-enyl hydrogen sulfite
PubChem CID91149709
Molecular FormulaC5H8O4S
Molecular Weight164.18 g/mol
Exact Mass164.01
IUPAC Name3-oxopent-4-enyl hydrogen sulfite
SMILESC=CC(=O)CCOS(=O)O
InChIInChI=1S/C5H8O4S/c1-2-5(6)3-4-9-10(7)8/h2H,1,3-4H2,(H,7,8)
InChIKeyUEBYNOMLZLABAA-UHFFFAOYSA-N
XLogP0.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxopent-4-enyl hydrogen sulfite?
The IUPAC name of 3-oxopent-4-enyl hydrogen sulfite (CID 91149709) is 3-oxopent-4-enyl hydrogen sulfite.
What is the SMILES notation for 3-oxopent-4-enyl hydrogen sulfite?
The canonical SMILES for 3-oxopent-4-enyl hydrogen sulfite is C=CC(=O)CCOS(=O)O.
What is the InChIKey of 3-oxopent-4-enyl hydrogen sulfite?
The InChIKey is UEBYNOMLZLABAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4S/c1-2-5(6)3-4-9-10(7)8/h2H,1,3-4H2,(H,7,8).
What are the key properties of 3-oxopent-4-enyl hydrogen sulfite?
3-oxopent-4-enyl hydrogen sulfite has a molecular weight of 164.18 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxopent-4-enyl hydrogen sulfite is sourced from PubChem (CID 91149709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).